N-ethyl-N-[(2-fluorophenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 788916
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: C(=O)(N(Cc1c(F)cccc1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO2/c1-4-23(15-18-9-5-6-11-19(18)22)20(24)17-10-7-8-16(14-17)12-13-21(2,3)25/h5-11,14,25H,4,12-13,15H2,1-3H3
• InChIKey: BRUVWQJPMSMTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(2-fluorophenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-ethyl-N-[(2-fluorophenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-ethyl-N-(2-fluorobenzyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1582527
• LogD (pH = 7.4): 4.158253
• Log P: 4.158253
• 摩尔折射率: 99.7363 cm^3
• 极化性: 37.672955 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.39
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7